5-[(dimethylcarbamoyl)amino]-2-ethoxybenzene-1-sulfonyl chloride

• ChemBase ID: 797758
• Molecular Formular: C11H15ClN2O4S
• Molecular Mass: 306.7658
• Monoisotopic Mass: 306.04410565
• SMILES: c1(c(ccc(c1)NC(=O)N(C)C)OCC)S(=O)(=O)Cl
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)Cl)NC(=O)N(C)C
• InChI: InChI=1S/C11H15ClN2O4S/c1-4-18-9-6-5-8(13-11(15)14(2)3)7-10(9)19(12,16)17/h5-7H,4H2,1-3H3,(H,13,15)
• InChIKey: XGEJPGJBEGCJLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(dimethylcarbamoyl)amino]-2-ethoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-[(dimethylcarbamoyl)amino]-2-ethoxybenzenesulfonyl chloride
• Synonyms: 5-(3,3-Dimethyl-ureido)-2-ethoxy-benzenesulfonyl chloride

Database IDs

• CAS Number: 680618-14-8

CALCULATED PROPERTIES

• Acid pKa: 13.419937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4702024
• LogD (pH = 7.4): 1.4702021
• Log P: 1.4702024
• Molar Refractivity: 74.7971 cm^3
• Polarizability: 28.70768 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%